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      Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

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          Abstract

          The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange–correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange–correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.

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          Most cited references 62

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          Generalized Gradient Approximation Made Simple

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            Note on an Approximation Treatment for Many-Electron Systems

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              Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

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                Author and article information

                Journal
                J Chem Theory Comput
                J Chem Theory Comput
                ct
                jctcce
                Journal of Chemical Theory and Computation
                American Chemical Society
                1549-9618
                1549-9626
                26 April 2016
                14 June 2016
                : 12
                : 6
                : 2598-2610
                Affiliations
                []Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
                []School of Chemistry, University of Nottingham , University Park, Nottingham NG7 2RD, United Kingdom
                [§ ]Laboratoire de Chimie Théorique, UPMC, Paris 06, UMR 7616, Sorbonne Universités , F-75005 Paris, France
                []Laboratoire de Chimie Théorique, UMR 7616, CNRS F-75005, Paris, France
                Author notes
                Article
                10.1021/acs.jctc.6b00177
                4910137
                27116427
                Copyright © 2016 American Chemical Society

                This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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                Article
                Custom metadata
                ct6b00177
                ct-2016-00177q

                Computational chemistry & Modeling

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